Gaussian 09 GINC-KIMIK2035 CBGUSER 000035752 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 254.17609999999985 0 1 AuxInfo=1/0/N:10,20,17,18,14,15,6,7,8,9,12,5,19,16,13,11,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:41O1OO1NCCCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s5;s1s4;s2s11;s2;s13;s13;;s14s16;s15s16;s3s16;s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s15;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18255.inp" -scrdir="/scratch/" chk=000035752.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035752 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 16 17 18 19 20 20 20 11 12 13 19 8 9 11 6 7 10 21 8 22 23 9 24 25 26 27 28 29 30 31 32 12 33 34 14 15 17 35 18 36 17 18 19 37 38 20 39 40 41 1.2337 1.4069 1.3772 1.2471 1.4677 1.4638 1.3943 1.5363 1.5362 1.5268 1.0981 1.5278 1.0963 1.0977 1.5269 1.0978 1.0962 1.0913 1.0966 1.0964 1.0945 1.0951 1.0952 1.095 1.5079 1.0948 1.0969 1.3868 1.3869 1.3949 1.0855 1.3949 1.0861 1.3947 1.3949 1.4543 1.0855 1.0867 1.5249 1.0931 1.0931 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 12 8 8 9 6 6 6 7 7 10 5 5 5 8 8 22 5 5 5 9 9 24 4 4 4 6 6 26 4 4 4 7 7 28 5 5 5 30 30 31 1 1 4 2 2 2 11 11 33 2 2 14 13 13 17 13 13 18 17 17 18 14 14 16 15 15 16 3 3 16 19 19 19 39 39 40 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 13 9 11 11 7 10 21 10 21 21 8 22 23 22 23 23 9 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 30 31 32 31 32 32 4 12 12 11 33 34 33 34 34 14 15 15 17 35 35 18 36 36 18 19 19 16 37 37 16 38 38 16 20 20 39 40 41 40 41 41 117.3383 114.7117 125.3847 119.8789 110.1895 110.848 108.4226 110.8521 108.4291 108.0077 111.3174 110.0873 109.6236 109.4731 109.1137 107.1271 111.1991 109.6178 110.1346 109.1611 109.5011 107.1336 110.7628 112.1279 107.1379 109.279 110.3325 107.1172 110.9033 107.3892 110.8989 110.5007 109.6965 107.3701 110.7403 111.3668 110.7341 108.0071 107.848 108.0107 124.1431 119.2314 116.6254 106.6134 109.6576 111.8598 109.4037 107.3418 111.7821 119.4198 119.4188 121.1614 119.42 122.6653 117.8975 119.4135 120.7139 119.8726 120.0042 120.0069 119.989 120.0003 117.6182 122.3806 120.0006 118.6223 121.3771 121.4582 118.2729 120.2689 110.2361 110.245 109.0732 111.2565 107.9818 107.9671 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 13 13 13 12 12 9 9 9 11 11 11 8 8 8 11 11 11 8 8 9 9 7 7 7 10 10 10 21 21 21 6 6 6 10 10 10 21 21 21 6 6 6 7 7 7 21 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 1 1 1 4 4 4 2 2 15 15 2 2 14 14 13 13 35 35 13 13 36 36 18 18 19 19 17 17 19 19 17 17 18 18 3 3 3 16 16 16 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 12 12 12 13 13 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 11 33 34 14 15 6 26 27 6 26 27 7 28 29 7 28 29 1 12 1 12 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 30 31 32 30 31 32 30 31 32 4 26 27 4 26 27 4 26 27 4 28 29 4 28 29 4 28 29 2 33 34 2 33 34 17 35 17 35 18 36 18 36 16 37 16 37 16 38 16 38 14 37 14 37 15 38 15 38 3 20 3 20 39 40 41 39 40 41 152.4857 -89.1723 35.4301 29.9954 -150.0742 -55.8096 -178.1762 64.5732 126.01 3.6434 -113.6071 55.9852 -64.8426 178.1276 -125.7258 113.4465 -3.5833 179.9984 -0.1322 1.9048 -178.2257 -53.8925 -175.4754 66.925 -176.9765 61.4406 -56.159 64.6302 -56.9527 -174.5523 53.9243 -66.8721 175.4957 177.0058 56.2095 -61.4227 -64.5944 174.6092 56.9771 -58.8549 61.3505 -178.4439 178.4446 -61.35 58.8556 59.7897 179.995 -59.7993 53.9533 177.9662 -64.5081 175.893 -60.0941 57.4317 -67.1629 56.85 174.3757 -54.2062 64.7638 -177.047 66.8584 -174.1716 -55.9823 -176.1465 -57.1765 61.0128 -1.6645 -120.1729 118.3508 178.4593 59.9509 -61.5254 179.9429 1.4837 0.0138 -178.4454 -179.9356 0.0615 -0.0064 179.9906 -0.0112 -179.6786 178.5211 -1.1463 -0.0034 179.9999 179.9995 0.0028 0.0015 179.6526 -179.9816 -0.3305 0.0058 -179.9975 179.989 -0.0144 179.9724 -0.0034 -0.0107 -179.9865 -118.2562 118.5276 0.1421 61.7203 -61.4959 -179.8814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 234 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66913 LenC2= 10719 LenP2D= 33807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.31D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00411 0.00437 0.00459 0.00561 0.00615 0.00925 0.01179 0.01368 0.01671 0.01911 0.02070 0.02147 0.02161 0.02164 0.02177 0.02210 0.02224 0.02269 0.02319 0.02383 0.02646 0.03514 0.03641 0.03802 0.04283 0.04470 0.04592 0.04887 0.04986 0.05494 0.05568 0.05676 0.05896 0.06148 0.06811 0.06886 0.07300 0.07498 0.07585 0.08135 0.08157 0.08594 0.09222 0.09242 0.09792 0.10799 0.12519 0.13803 0.13960 0.14254 0.15993 0.16000 0.16000 0.16001 0.16017 0.16027 0.16041 0.16124 0.16357 0.16484 0.17335 0.21501 0.21944 0.22872 0.23129 0.23660 0.24113 0.24979 0.25034 0.25179 0.25323 0.25652 0.27907 0.28034 0.28286 0.29387 0.29690 0.29764 0.29847 0.31318 0.33830 0.33929 0.33961 0.33972 0.34059 0.34079 0.34098 0.34144 0.34219 0.34234 0.34238 0.34257 0.34286 0.34372 0.34481 0.34543 0.34606 0.34888 0.34977 0.35205 0.35291 0.35349 0.35805 0.37775 0.38735 0.41563 0.42641 0.43324 0.46361 0.46664 0.47137 0.48137 0.48667 0.52215 0.84496 0.88883 RFO step: Lambda=-9.89904176D-08. 1 2 3 0.00182217 0.00000196 0.00000000 0.00000110 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.38750 2.75347 2.64089 2.39722 2.79397 2.80075 2.63133 2.92924 2.92910 2.91515 2.10307 2.92564 2.09345 2.09552 2.91742 2.09460 2.09244 2.08159 2.10045 2.09906 2.08210 2.09020 2.09173 2.08961 2.92418 2.09822 2.09846 2.68256 2.68565 2.66514 2.06716 2.64441 2.06701 2.68040 2.69648 2.82887 2.06982 2.06900 2.88752 2.09026 2.09023 2.07954 2.05075 1.99894 2.20387 2.08038 1.90901 1.94694 1.87935 1.95218 1.88066 1.89300 1.94822 1.92424 1.90457 1.90376 1.90687 1.87465 1.94986 1.90982 1.92170 1.90512 1.90355 1.87206 1.93732 1.92828 1.89845 1.92219 1.90489 1.87122 1.93484 1.89724 1.87148 1.91642 1.95206 1.89014 1.94428 1.93335 1.94018 1.88140 1.88251 1.87949 2.14182 2.12985 2.01151 1.87408 1.92116 1.92116 1.92648 1.92549 1.89564 2.18247 2.00250 2.09822 2.08168 2.11711 2.08440 2.09004 2.06480 2.12835 2.06674 2.14388 2.07256 2.11669 2.06992 2.09657 2.11300 2.11220 2.05799 2.10863 2.09795 2.07661 1.94012 1.94009 1.89980 1.87689 1.90312 1.90321 3.13559 -1.04991 1.03910 -0.00189 3.13953 -0.96331 -3.10094 1.13277 2.17592 0.03828 -2.01119 0.96593 -1.14210 3.10129 -2.17347 2.00169 -0.03811 -3.13056 0.01095 0.00856 -3.13311 -0.94381 -3.06265 1.16558 -3.11278 1.05157 -1.00339 1.09528 -1.02355 -3.07851 0.94872 -1.16306 3.06665 3.11462 1.00283 -1.05063 -1.08954 3.08186 1.02839 -1.01720 1.07689 -3.11732 3.12149 -1.06760 1.02137 1.04977 -3.13932 -1.05035 0.94584 3.08700 -1.14641 3.07650 -1.06552 0.98426 -1.16221 0.97895 3.02873 -0.95146 1.14517 -3.03919 1.16306 -3.02350 -0.92467 -3.07987 -0.98324 1.11559 -0.01214 -2.10644 2.08159 3.12953 1.03523 -1.05992 -3.14055 0.00151 0.00123 -3.13990 3.14093 -0.00040 -0.00083 3.14103 -0.00085 3.14107 3.14029 -0.00098 0.00004 -3.14158 3.14136 -0.00027 0.00007 3.14134 -3.14158 -0.00031 0.00034 -3.14122 -3.14120 0.00042 3.14147 -0.00005 -0.00018 3.14148 -2.09634 2.09672 0.00014 1.04518 -1.04494 -3.14151 0.00002 0.00012 0.00003 -0.00002 -0.00003 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00005 -0.00002 -0.00001 -0.00003 0.00002 0.00005 -0.00001 -0.00001 0.00000 -0.00005 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00001 -0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00004 0.00003 0.00000 -0.00003 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 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0.00002 -0.00002 -0.00002 0.00001 -0.00003 -0.00003 -0.00006 -0.00005 0.00002 -0.00002 0.00000 0.00006 -0.00007 -0.00005 0.00001 0.00014 0.00015 0.00017 0.00012 0.00013 0.00014 0.00016 0.00018 0.00019 0.00005 -0.00006 -0.00001 0.00006 -0.00005 0.00001 0.00007 -0.00004 0.00002 0.00014 0.00017 0.00018 0.00011 0.00014 0.00015 0.00009 0.00012 0.00013 0.00068 0.00069 0.00049 0.00093 0.00093 0.00074 0.00007 -0.00010 -0.00012 -0.00029 -0.00002 -0.00009 0.00016 0.00008 0.00003 -0.00003 0.00019 0.00014 -0.00010 -0.00001 -0.00001 0.00007 0.00003 0.00009 -0.00007 -0.00001 0.00000 -0.00008 0.00010 0.00001 -0.00003 0.00012 -0.00013 0.00002 0.00033 0.00019 0.00023 0.00018 0.00004 0.00008 0.00003 0.00027 0.00006 -0.00002 -0.00006 0.00012 -0.00010 0.00002 0.00001 -0.00003 -0.00002 -0.00010 -0.00004 -0.00002 -0.00010 -0.00002 0.00000 0.00001 0.00004 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00016 0.00000 -0.00007 -0.00006 0.00005 0.00008 -0.00002 -0.00005 0.00002 -0.00012 0.00007 0.00001 -0.00003 -0.00002 -0.00004 0.00001 -0.00001 0.00000 -0.00005 0.00000 -0.00013 0.00012 0.00005 0.00007 -0.00002 -0.00004 -0.00004 -0.00002 -0.00014 -0.00002 0.00004 0.00012 -0.00002 0.00002 0.00006 0.00000 -0.00007 -0.00002 0.00006 -0.00003 -0.00004 -0.00007 0.00000 0.00020 0.00000 -0.00010 -0.00009 -0.00004 0.00001 0.00009 0.00003 -0.00001 0.00001 0.00006 0.00001 -0.00002 -0.00004 -0.00003 0.00008 0.00001 -0.00009 0.00007 0.00011 -0.00036 -0.00039 0.00040 0.00017 -0.00001 0.00002 -0.00002 0.00004 0.00008 -0.00012 0.00002 -0.00014 0.00013 0.00009 -0.00001 -0.00008 -0.00008 -0.00004 0.00011 -0.00006 0.00011 -0.00006 0.00003 -0.00003 0.00001 -0.00004 0.00011 0.00005 0.00007 -0.00011 -0.00009 0.00025 -0.00011 -0.00007 0.00120 0.00120 -0.00028 -0.00046 -0.00030 0.00172 0.00154 0.00170 0.00003 0.00000 0.00002 -0.00182 -0.00185 -0.00182 -0.00171 -0.00177 0.00037 0.00032 -0.00008 -0.00012 -0.00016 -0.00011 -0.00015 -0.00019 -0.00011 -0.00015 -0.00019 -0.00003 -0.00004 0.00004 0.00006 0.00005 0.00013 -0.00001 -0.00002 0.00006 0.00030 0.00032 0.00033 0.00022 0.00024 0.00025 0.00030 0.00033 0.00033 0.00024 0.00026 0.00026 0.00020 0.00023 0.00022 0.00029 0.00031 0.00030 0.00015 0.00011 0.00018 0.00017 0.00013 0.00020 0.00015 0.00011 0.00018 0.00278 0.00284 0.00262 0.00284 0.00290 0.00267 -0.00007 -0.00014 -0.00007 -0.00014 0.00009 -0.00010 0.00009 -0.00010 0.00003 -0.00006 0.00011 0.00001 -0.00008 -0.00005 0.00012 0.00015 -0.00002 0.00008 -0.00004 0.00006 0.00004 0.00001 0.00006 0.00003 0.00018 -0.00011 0.00016 -0.00013 0.00029 0.00015 0.00016 0.00058 0.00044 0.00045 2.38754 2.75373 2.64096 2.39719 2.79390 2.80087 2.63124 2.92926 2.92911 2.91512 2.10305 2.92554 2.09341 2.09551 2.91732 2.09458 2.09244 2.08159 2.10048 2.09905 2.08207 2.09020 2.09172 2.08960 2.92402 2.09822 2.09838 2.68250 2.68570 2.66522 2.06714 2.64436 2.06703 2.68028 2.69655 2.82888 2.06979 2.06898 2.88748 2.09027 2.09022 2.07954 2.05070 1.99894 2.20374 2.08050 1.90906 1.94701 1.87933 1.95214 1.88062 1.89298 1.94808 1.92422 1.90461 1.90388 1.90685 1.87467 1.94992 1.90982 1.92164 1.90510 1.90362 1.87203 1.93728 1.92821 1.89845 1.92239 1.90489 1.87112 1.93475 1.89720 1.87149 1.91651 1.95209 1.89013 1.94429 1.93341 1.94020 1.88138 1.88248 1.87946 2.14190 2.12987 2.01142 1.87414 1.92127 1.92080 1.92609 1.92590 1.89581 2.18246 2.00252 2.09820 2.08172 2.11719 2.08428 2.09006 2.06465 2.12847 2.06683 2.14387 2.07248 2.11662 2.06988 2.09669 2.11295 2.11231 2.05793 2.10866 2.09792 2.07661 1.94008 1.94020 1.89986 1.87696 1.90300 1.90312 3.13585 -1.05003 1.03904 -0.00069 3.14073 -0.96359 -3.10140 1.13247 2.17763 0.03982 -2.00949 0.96596 -1.14210 3.10131 -2.17529 1.99984 -0.03994 -3.13227 0.00918 0.00893 -3.13280 -0.94389 -3.06277 1.16541 -3.11289 1.05142 -1.00358 1.09517 -1.02371 -3.07871 0.94869 -1.16311 3.06669 3.11468 1.00288 -1.05051 -1.08955 3.08183 1.02845 -1.01690 1.07721 -3.11699 3.12171 -1.06736 1.02162 1.05008 -3.13900 -1.05001 0.94607 3.08726 -1.14615 3.07671 -1.06529 0.98449 -1.16192 0.97926 3.02904 -0.95131 1.14528 -3.03901 1.16323 -3.02337 -0.92447 -3.07971 -0.98313 1.11577 -0.00936 -2.10361 2.08421 3.13237 1.03812 -1.05725 -3.14061 0.00137 0.00116 -3.14004 3.14102 -0.00050 -0.00074 3.14093 -0.00082 3.14101 3.14040 -0.00097 -0.00004 3.14155 3.14148 -0.00012 0.00005 3.14141 3.14157 -0.00026 0.00038 -3.14121 -3.14114 0.00046 -3.14153 -0.00016 -0.00002 3.14135 -2.09605 2.09687 0.00030 1.04576 -1.04450 -3.14107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000015 0.008208 0.001822 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.983201e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 16 17 18 19 20 20 20 11 12 13 19 8 9 11 6 7 10 21 8 22 23 9 24 25 26 27 28 29 30 31 32 12 33 34 14 15 17 35 18 36 17 18 19 37 38 20 39 40 41 1.2634 1.4571 1.3975 1.2686 1.4785 1.4821 1.3924 1.5501 1.55 1.5426 1.1129 1.5482 1.1078 1.1089 1.5438 1.1084 1.1073 1.1015 1.1115 1.1108 1.1018 1.1061 1.1069 1.1058 1.5474 1.1103 1.1105 1.4195 1.4212 1.4103 1.0939 1.3994 1.0938 1.4184 1.4269 1.497 1.0953 1.0949 1.528 1.1061 1.1061 1.1004 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 12 8 8 9 6 6 6 7 7 10 5 5 5 8 8 22 5 5 5 9 9 24 4 4 4 6 6 26 4 4 4 7 7 28 5 5 5 30 30 31 1 1 4 2 2 2 11 11 33 2 2 14 13 13 17 13 13 18 17 17 18 14 14 16 15 15 16 3 3 16 19 19 19 39 39 40 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 13 9 11 11 7 10 21 10 21 21 8 22 23 22 23 23 9 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 30 31 32 31 32 32 4 12 12 11 33 34 33 34 34 14 15 15 17 35 35 18 36 36 18 19 19 16 37 37 16 38 38 16 20 20 39 40 41 40 41 41 117.499 114.5306 126.2725 119.1968 109.3783 111.5515 107.6785 111.8517 107.7539 108.461 111.6247 110.251 109.1235 109.0774 109.2556 107.4097 111.719 109.4247 110.1056 109.1552 109.0656 107.2614 111.0002 110.4824 108.7729 110.1334 109.1421 107.2128 110.8583 108.7037 107.2281 109.8029 111.8449 108.2969 111.3992 110.7725 111.1644 107.7965 107.8601 107.687 122.7172 122.0317 115.2512 107.3767 110.0745 110.0745 110.3789 110.3226 108.6123 125.0463 114.7349 120.2189 119.2713 121.3014 119.4273 119.7506 118.304 121.9453 118.4155 122.8355 118.749 121.2775 118.5977 120.1247 121.0662 121.02 117.9139 120.8157 120.2035 118.9808 111.1608 111.1587 108.8506 107.5376 109.0406 109.0456 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 13 13 13 12 12 9 9 9 11 11 11 8 8 8 11 11 11 8 8 9 9 7 7 7 10 10 10 21 21 21 6 6 6 10 10 10 21 21 21 6 6 6 7 7 7 21 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 1 1 1 4 4 4 2 2 15 15 2 2 14 14 13 13 35 35 13 13 36 36 18 18 19 19 17 17 19 19 17 17 18 18 3 3 3 16 16 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 12 12 12 13 13 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 11 33 34 14 15 6 26 27 6 26 27 7 28 29 7 28 29 1 12 1 12 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 30 31 32 30 31 32 30 31 32 4 26 27 4 26 27 4 26 27 4 28 29 4 28 29 4 28 29 2 33 34 2 33 34 17 35 17 35 18 36 18 36 16 37 16 37 16 38 16 38 14 37 14 37 15 38 15 38 3 20 3 20 39 40 41 39 40 179.6562 -60.1556 59.5362 -0.1081 179.8818 -55.1934 -177.6709 64.9029 124.6708 2.1933 -115.2329 55.3436 -65.4373 177.6909 -124.5309 114.6882 -2.1837 -179.3681 0.6273 0.4903 -179.5142 -54.0766 -175.4769 66.7826 -178.3491 60.2506 -57.49 62.755 -58.6453 -176.3859 54.3579 -66.6387 175.7064 178.4546 57.458 -60.1969 -62.426 176.5774 58.9224 -58.2812 61.7014 -178.6093 178.8483 -61.1691 58.5202 60.1476 -179.8698 -60.1805 54.1924 176.8719 -65.6842 176.2707 -61.0498 56.3941 -66.5897 56.0898 173.5337 -54.5146 65.6133 -174.1326 66.6385 -173.2336 -52.9795 -176.4634 -56.3354 63.9186 -0.6958 -120.6903 119.2664 179.3087 59.3142 -60.7291 -179.9403 0.0864 0.0703 -179.9031 179.9618 -0.0229 -0.0478 179.9675 -0.0486 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 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1.457072 7.477690 2.484291 5.132883 4.106614 4.822486 2.934654 3.867498 6.397191 1.547412 0.000000 4.067857 1.397501 5.082488 4.899492 7.524406 6.402312 7.169524 5.305245 6.203168 8.698608 3.735685 2.440592 0.000000 5.053891 2.499298 4.872634 5.308711 7.659866 6.347550 7.590141 5.320008 6.740170 8.771621 4.411021 2.888379 1.419548 0.000000 4.796938 2.373780 4.236971 6.068169 8.767649 7.724260 8.264508 6.635690 7.255158 9.930126 4.783674 3.711471 1.421185 2.462855 0.000000 6.894868 4.234513 2.407441 7.621725 10.068486 8.777694 9.886978 7.767064 8.989937 11.146520 6.549008 5.139371 2.840943 2.465375 2.460707 0.000000 6.391647 3.757014 3.702255 6.714777 8.995884 7.630960 8.978516 6.655853 8.150183 10.055227 5.811914 4.297240 2.441702 1.410329 2.824412 1.418405 0.000000 6.183733 3.669201 2.837735 7.317694 9.941435 8.794137 9.542768 7.733307 8.569264 11.065354 6.089675 4.878032 2.439616 2.830075 1.399363 1.426914 2.444216 0.000000 8.384083 5.729036 1.268552 9.095068 11.481864 10.146529 11.352702 9.171203 10.476782 12.521628 8.043096 6.617823 4.337268 3.852601 3.812738 1.496973 2.560360 2.516303 0.000000 9.330257 6.661999 2.427818 9.716252 11.891550 10.463330 11.953753 9.565476 11.158314 12.868036 8.815508 7.306908 5.276655 4.420026 5.066611 2.606202 3.009907 3.904328 1.528007 0.000000 5.435706 6.932390 12.947154 3.303877 1.112895 2.165418 2.166352 2.800552 2.797851 2.169221 4.690925 5.582008 8.011967 8.111063 9.278394 10.551229 9.446412 10.450651 11.961911 12.337344 0.000000 5.668054 6.207172 11.511197 3.440881 2.195167 1.107806 3.498582 2.178358 3.947033 2.812456 4.568894 4.779536 6.957331 6.688115 8.333025 9.123193 7.879625 9.300197 10.421470 10.581032 2.493461 0.000000 4.611561 5.264934 10.768101 2.797279 2.181439 1.108903 2.814505 2.181484 3.369648 2.773276 3.659022 3.989052 6.112325 6.077110 7.385173 8.423456 7.323792 8.426368 9.773499 10.114358 3.083492 1.786619 0.000000 3.860236 5.729278 11.883318 2.791918 2.184918 2.817447 1.108417 3.366289 2.176003 2.783281 3.588563 4.750978 6.943312 7.417191 7.969951 9.620950 8.775784 9.236001 11.072185 11.713510 3.086505 3.838641 2.648706 0.000000 4.662919 6.856972 13.198684 3.439080 2.192838 3.497091 1.107271 3.945407 2.173992 2.815208 4.483067 5.818946 8.145318 8.634268 9.183390 10.903500 10.031055 10.495143 12.379703 13.018120 2.493921 4.351477 3.832924 1.784098 0.000000 3.948803 3.876933 9.261652 2.130516 3.516407 2.187290 3.940218 1.101527 3.436559 4.736826 2.689601 2.431624 4.582571 4.389407 5.973806 6.854226 5.673630 6.957146 8.216695 8.532777 3.810090 2.521693 2.493090 4.177049 4.984537 0.000000 4.304797 5.029098 10.720649 2.116401 2.846533 2.181944 3.369469 1.111508 2.780614 4.268347 3.232749 3.628421 5.932561 5.895684 7.256965 8.328626 7.194217 8.331264 9.708041 10.051509 2.628448 2.481178 3.094187 4.057873 4.184472 1.781415 0.000000 3.506989 5.512119 11.829444 2.118078 2.853371 3.377512 2.186130 2.784339 1.110775 4.277140 3.160821 4.447795 6.779245 7.256515 7.847867 9.526460 8.653416 9.142735 11.001342 11.642293 2.635694 4.191584 4.065448 3.094793 2.486293 3.780283 2.613063 0.000000 2.284445 4.775912 11.193665 2.092334 3.526612 3.930635 2.205275 3.407738 1.101800 4.756294 2.493388 4.032115 6.153270 6.904231 7.034472 8.990920 8.303643 8.402601 10.487870 11.304094 3.826814 4.976015 4.161981 2.494709 2.561552 4.215539 3.758881 1.793382 0.000000 7.058593 8.229798 13.819590 5.008020 2.201879 2.811797 3.529726 4.262173 4.755562 1.106089 6.253901 6.883660 9.148824 9.056840 10.443151 11.454857 10.280635 11.504622 12.779559 12.998582 2.525125 2.613639 3.114661 3.808532 3.825648 4.940208 4.477526 4.980392 5.673588 0.000000 6.207720 7.524187 13.199681 4.563680 2.194564 2.829841 2.831181 4.252750 4.251663 1.106897 5.596418 6.343097 8.509308 8.609100 9.686096 10.898677 9.857808 10.796891 12.252404 12.623146 3.098972 3.197083 2.590103 2.598013 3.194508 4.921729 4.825170 4.831878 4.933265 1.788031 0.000000 6.749985 8.439755 14.427373 5.007055 2.198680 3.524325 2.815665 4.754335 4.260051 1.105775 6.228488 7.205297 9.544040 9.710431 10.733214 12.078404 11.024626 11.920657 13.479336 13.878822 2.521663 3.821222 3.798472 3.124305 2.616619 5.656511 4.969522 4.484276 4.970666 1.787848 1.786530 0.000000 3.185927 2.113410 7.522545 2.778952 5.345887 4.251435 5.237767 2.874151 4.186139 6.692683 2.196342 1.110329 2.739545 2.844112 4.058565 5.162847 4.192881 5.083470 6.589044 7.147028 5.601033 4.744937 4.368490 5.370870 6.216202 2.229347 3.272634 4.515160 4.503617 7.059292 6.792289 7.513858 0.000000 3.177828 2.113506 7.516402 2.788212 4.936561 3.726874 4.824849 2.885107 4.197198 6.021939 2.195716 1.110455 2.735187 2.834155 4.056990 5.155637 4.182940 5.079742 6.581305 7.137115 5.527215 4.311274 3.383585 4.610261 5.894967 2.202199 3.772112 4.893890 4.495447 6.429175 5.844154 6.927115 1.803602 0.000000 5.008770 2.798217 5.832499 4.776054 6.899950 5.512124 7.012088 4.530685 6.251779 7.988924 4.131346 2.597245 2.196643 1.093894 3.461860 3.448505 2.168316 3.923882 4.726807 5.036230 7.311954 5.742493 5.307380 6.913516 8.081754 3.517586 5.076121 6.721874 6.580456 8.186499 7.884960 8.961855 2.363198 2.350509 0.000000 4.479906 2.543066 4.913183 6.121623 8.886396 7.998162 8.199946 6.910076 7.146451 10.061736 4.755117 3.997704 2.165719 3.440921 1.093814 3.463012 3.917805 2.185041 4.700353 6.047263 9.407207 8.718449 7.660388 7.876343 9.037255 6.397084 7.536432 7.757334 6.764042 10.674024 9.806041 10.783519 4.478667 4.480287 4.351208 0.000000 7.207100 4.650962 4.056297 7.240151 9.303414 7.859049 9.458194 6.965561 8.710221 10.300833 6.493494 4.947502 3.427803 2.160441 3.919649 2.184259 1.095300 3.443503 2.797101 2.642449 9.720811 7.957201 7.575741 9.291461 10.534894 5.913810 7.450192 9.171514 8.978152 10.411779 10.125345 11.314025 4.711638 4.699931 2.472069 5.012905 0.000000 6.908846 4.549049 2.477430 8.240414 10.906332 9.806397 10.423296 8.744980 9.428073 12.026573 6.959293 5.849404 3.441053 3.924672 2.176253 2.167388 3.426587 1.094870 2.681755 4.202167 11.428212 10.349143 9.416565 10.082466 11.340958 8.006165 9.343593 10.009496 9.172636 12.505194 11.729644 12.854983 6.092804 6.090341 5.018357 2.542358 4.337112 0.000000 9.281890 6.648363 3.159494 9.508860 11.673835 10.234978 11.809992 9.267892 10.962906 12.705005 8.687448 7.165093 5.306975 4.323159 5.275165 2.908561 2.982907 4.249346 2.185989 1.106117 12.028568 10.289547 9.996024 11.670376 12.870369 8.223606 9.644427 11.352250 11.172921 12.787846 12.551947 13.715219 6.840298 7.061144 4.805921 6.291856 2.430538 4.677672 0.000000 9.275396 6.647548 3.159577 9.509534 11.492407 10.030419 11.631536 9.270982 10.963822 12.366911 8.684978 7.164845 5.306445 4.322975 5.274816 2.908425 2.982729 4.249182 2.185953 1.106104 11.993113 10.099926 9.610587 11.340753 12.716145 8.217494 9.823067 11.503296 11.165456 12.454104 12.068911 13.403772 7.072475 6.830317 4.806195 6.291463 2.430591 4.677683 1.784463 0.000000 10.350830 7.679074 2.522335 10.803627 12.987025 11.556562 13.039908 10.665870 12.239642 13.950382 9.878446 8.381106 6.284508 5.499525 5.934773 3.511860 4.089997 4.667688 2.152294 1.100444 13.437395 11.664905 11.192547 12.782413 14.102307 9.632714 11.146942 12.725444 12.361784 14.074577 13.687566 14.964317 8.229044 8.219437 6.136359 6.850101 3.734958 4.748055 1.796853 1.796899 0.000000 0.9851261 0.1007849 0.0936288 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 229 229 229 229 229 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66913 LenC2= 10520 LenP2D= 33032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.33D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 227 227 227 227 227 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -901.092511716521 -901.007322694804 0.085189021717 -901.365350759492 -0.358028064688 -901.399527751247 -0.034176991755 -901.529988278432 -0.130460527185 -901.535163827338 -0.005175548905 -901.536882916336 -0.001719088998 -901.537133277201 -0.000250360865 -901.537154868348 -0.000021591147 -901.536967927541 0.000186940807 -901.536967149290 0.000000778251 -901.536968403450 -0.000001254160 -901.536968432240 -0.000000028790 -901.536968481468 -0.000000049228 -901.536968486452 -0.000000004984 -901.536968486644 -0.000000000192 -901.536968486686 -0.000000000042 -901.536968486676 0.000000000010 -901.536968487 18 8.983797688324e+02 -5.058772261415e+03 1.780448206860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654466. IVT= 197228 IEndB= 197228 NGot= 939524096 MDV= 507043963 LenX= 507043963 LenY= 506984958 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.35468914e+00 2.12522858e+00 1.28231525e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008948571 -0.038098064 -0.021059119 0.013107041 -0.027198568 -0.013478584 0.020895264 -0.016917206 -0.020920580 0.014732994 -0.004789886 -0.003910251 0.000971909 0.002883126 -0.007546572 -0.003013969 -0.000528957 0.000914463 -0.000410890 0.002060141 0.003093070 0.000650891 -0.002438440 0.000271752 -0.003292377 -0.003438697 -0.002251940 -0.003007114 0.001671024 0.001613439 -0.015562897 0.018384760 0.010482849 -0.011763102 0.012518957 0.008318569 -0.017361649 0.001336144 0.008378413 0.010098773 0.022668520 0.010666178 0.011054021 -0.015598051 -0.011984622 0.005972529 0.010459067 0.003907802 -0.012696270 0.004111445 0.008583124 -0.007446519 -0.017241466 -0.006669317 0.012270016 0.018623926 0.006737929 0.002020492 -0.003217432 -0.003234818 -0.003821479 -0.001977184 0.007781752 -0.001081486 0.006370345 0.003714935 0.003240732 0.001016350 -0.006072414 0.003366144 0.000845436 -0.005574463 -0.006292178 -0.002862448 -0.001340980 0.007465674 -0.000592275 0.001354665 -0.005595642 0.002368048 0.008826718 -0.007881536 -0.002032638 0.006654244 0.007467412 -0.003957287 0.000156855 -0.001596200 0.007177566 0.001850126 0.003877694 0.000806434 -0.005911452 -0.006429324 -0.001746197 -0.002782272 -0.000945593 0.008124548 0.008799864 0.004598345 0.009590844 0.001093096 -0.005814759 0.000081475 0.002731303 -0.004692161 -0.004057206 -0.001022310 0.004701135 0.004601377 0.001220749 0.006530654 0.001834134 -0.002179950 -0.003317821 0.003175274 0.008334303 -0.005860506 0.006875543 0.002769195 0.003810324 -0.000892482 -0.002315748 0.038098064 0.009058430 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -901.557396951111 -901.557443055145 -0.000046104034 -901.557443220471 -0.000000165327 -901.557443271099 -0.000000050628 -901.557443326369 -0.000000055270 -901.557443335271 -0.000000008902 -901.557443335436 -0.000000000166 -901.557443335486 -0.000000000050 -901.557443335477 0.000000000009 -901.557443335 9 8.970958436299e+02 -4.997275948887e+03 1.750452278010e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654466. IVT= 197228 IEndB= 197228 NGot= 939524096 MDV= 507043963 LenX= 507043963 LenY= 506984958 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807673 -18.744113 -18.734929 -14.038778 -10.007350 -9.983662 -9.980966 -9.979143 -9.954876 -9.934380 -9.925059 -9.921471 -9.918313 -9.916737 -9.913854 -9.913554 -9.911608 -9.905031 -9.896147 -9.894881 -0.991431 -0.949004 -0.938193 -0.866603 -0.788711 -0.751265 -0.718212 -0.705139 -0.690551 -0.684256 -0.661392 -0.644449 -0.594136 -0.587293 -0.568337 -0.557620 -0.530857 -0.504074 -0.500762 -0.488551 -0.465760 -0.450168 -0.431535 -0.427238 -0.421184 -0.414836 -0.412023 -0.406047 -0.402616 -0.393366 -0.388081 -0.386391 -0.369311 -0.366447 -0.357102 -0.354996 -0.352308 -0.342488 -0.335644 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6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13253 0.85917 0.97542 0.86054 1.31150 1.03014 1.03194 0.44507 0.24145 0.35353 1.13235 0.85929 0.94918 0.90788 0.96202 1.18953 1.27608 0.15306 0.35762 0.43230 1.13255 0.85916 0.97628 0.86693 1.19493 1.17631 0.99120 0.33054 0.35339 0.35117 1.15920 0.83110 0.82033 0.69018 0.95666 0.98589 1.13424 0.06733 0.12223 0.34451 1.17434 0.81420 0.72390 0.54154 0.85753 0.85852 0.89191 0.03016 0.01283 0.10774 1.17430 0.81420 0.72450 0.62467 0.86755 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0.19876 1.17466 0.81386 0.79256 0.34348 0.89189 0.85730 0.70127 0.06681 0.08379 0.16069 1.17420 0.81426 0.72619 0.71658 0.94180 0.88216 0.91194 0.26218 0.16609 0.19491 0.51562 0.28823 0.51268 0.28328 0.51124 0.28656 0.51117 0.27864 0.51264 0.28109 0.52023 0.25535 0.51219 0.26772 0.51306 0.27426 0.50658 0.22497 0.51064 0.27566 0.50985 0.27732 0.51036 0.27166 0.51011 0.25602 0.51039 0.25960 0.51703 0.24042 0.50990 0.22346 0.51724 0.24408 0.50907 0.21002 0.50536 0.25960 0.50537 0.25967 0.50590 0.23318 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.241297 -0.219300 -0.232461 -0.111668 -0.012656 -0.390382 -0.398932 -0.416353 -0.402332 -0.723573 0.187349 -0.419205 0.335028 -0.338278 -0.373497 0.305398 -0.351254 -0.332567 0.113696 -0.790309 0.196152 0.204043 0.202199 0.210188 0.206263 0.224414 0.220092 0.212680 0.268456 0.213700 0.212823 0.217981 0.233873 0.230017 0.242559 0.266642 0.238679 0.280907 0.235048 0.234954 0.260920 0.00000 -2.55064473e+00 2.39650947e+00 1.17332611e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.4831 6.0913 2.9823 9.3824 -132.5513 -121.7130 -119.2970 3.3665 2.0876 0.7792 -8.0308 2.8074 5.2234 3.3665 2.0876 0.7792 -334.3012 -5.9427 11.5845 46.3800 59.4281 51.9753 6.3472 -6.9575 9.9960 15.0557 -14761.0666 -1320.8997 -365.6597 560.9964 88.8094 54.9758 -83.9273 -170.9606 -92.5574 -2278.4643 -2253.4875 -276.6426 28.4394 -85.4030 27.9859 0 -901.5574433 5.378E-9 3.001E-5 -5.9707404,2.0872471,3.8834934,2.5029235,1.5520596,0.5792892 C01 [X(C16H21N1O3)] -2.5506447 2.3965095 1.1733261 @ 0.000006687 -0.000014117 -0.000004404 0.000074166 -0.000080177 -0.000041142 -0.000007189 0.000020879 0.000004961 0.000014976 0.000038135 -0.000049920 -0.000000989 0.000011964 0.000009249 0.000011400 0.000001511 0.000015437 0.000023103 -0.000017710 0.000014892 -0.000006661 -0.000010113 -0.000019301 -0.000047155 -0.000007696 -0.000010617 0.000010038 -0.000013569 -0.000001610 0.000033275 0.000027831 0.000072076 -0.000159041 0.000096542 0.000044855 0.000009996 0.000046010 0.000022754 -0.000072933 -0.000072721 -0.000013043 0.000041740 0.000019447 -0.000013734 -0.000053359 0.000043714 0.000019806 0.000114033 0.000016917 0.000000885 0.000002714 -0.000040504 -0.000016971 -0.000004395 -0.000036558 0.000009713 -0.000028237 0.000008024 -0.000011452 0.000000222 0.000000308 -0.000011345 -0.000002365 -0.000007921 -0.000012087 -0.000001196 -0.000003328 0.000002194 -0.000004239 -0.000003558 0.000005148 -0.000000303 0.000005614 -0.000002807 0.000010271 -0.000006473 -0.000002628 0.000005553 0.000001286 0.000009552 0.000012733 -0.000004213 -0.000000574 -0.000005777 0.000010742 0.000001374 -0.000001189 -0.000000368 -0.000006226 -0.000008169 -0.000000006 0.000001072 0.000001888 0.000004969 -0.000000149 -0.000009567 -0.000023458 -0.000013410 0.000021584 -0.000020441 -0.000012775 0.000020988 0.000013244 -0.000000664 -0.000010380 -0.000004656 0.000006870 -0.000018820 -0.000005154 -0.000003830 -0.000005121 0.000006084 0.000005708 0.000013883 -0.000008069 0.000002943 0.000016623 -0.000000384 -0.000003662 0.000001214 0.000007973 0.000002864 254.17609999999985 AuxInfo=1/0/N:10,20,17,18,14,15,6,7,8,9,12,5,19,16,13,11,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:41O1OO1NCCCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s5;s1s4;s2s11;s2;s13;s13;;s14s16;s15s16;s3s16;s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s15;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000035752 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H21NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17609999999985 0 1 AuxInfo=1/0/N:10,20,17,18,14,15,6,7,8,9,12,5,19,16,13,11,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:41O1OO1NCCCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s5;s1s4;s2s11;s2;s13;s13;;s14s16;s15s16;s3s16;s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s15;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-670.inp" -scrdir="/scratch/" chk=000035752-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000035752 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000215 0.000054 0.083397 0.026992 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.382518e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1448.1703892426 242 564 242 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:10,20,17,18,14,15,6,7,8,9,12,5,19,16,13,11,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:41O1OO1NCCCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s5;s1s4;s2s11;s2;s13;s13;;s14s16;s15s16;s3s16;s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s15;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.671883 0.000000 9.003869 6.422964 0.000000 2.331695 3.696046 9.960142 0.000000 4.984816 6.445012 12.446572 2.944994 0.000000 4.671995 5.498573 11.167180 2.494687 1.550086 0.000000 3.972266 5.929049 12.203204 2.491869 1.550013 2.529768 0.000000 3.713131 4.370620 10.168085 1.478503 2.562894 1.548183 2.946675 0.000000 2.807810 4.900682 11.285626 1.482094 2.560663 2.949175 1.543830 2.490404 0.000000 6.255705 7.674194 13.500340 4.373641 1.542631 2.557195 2.561680 3.934430 3.934244 0.000000 1.263412 2.421627 8.815832 1.392442 4.251290 3.654930 3.591175 2.561418 2.479701 5.585346 0.000000 2.462627 1.457072 7.477690 2.484290 5.132883 4.106614 4.822486 2.934654 3.867498 6.397191 1.547412 0.000000 4.067858 1.397501 5.082488 4.899491 7.524406 6.402312 7.169525 5.305244 6.203169 8.698608 3.735685 2.440592 0.000000 5.053892 2.499299 4.872634 5.308711 7.659866 6.347550 7.590142 5.320008 6.740170 8.771621 4.411021 2.888379 1.419548 0.000000 4.796939 2.373780 4.236971 6.068169 8.767649 7.724260 8.264509 6.635690 7.255158 9.930127 4.783674 3.711471 1.421185 2.462855 0.000000 6.894869 4.234513 2.407441 7.621725 10.068486 8.777694 9.886979 7.767064 8.989937 11.146520 6.549008 5.139371 2.840943 2.465374 2.460707 0.000000 6.391647 3.757014 3.702255 6.714777 8.995883 7.630959 8.978517 6.655852 8.150183 10.055227 5.811914 4.297240 2.441702 1.410329 2.824412 1.418405 0.000000 6.183733 3.669201 2.837736 7.317694 9.941434 8.794137 9.542768 7.733307 8.569264 11.065354 6.089675 4.878032 2.439616 2.830075 1.399363 1.426914 2.444216 0.000000 8.384084 5.729036 1.268553 9.095068 11.481864 10.146529 11.352702 9.171203 10.476782 12.521628 8.043096 6.617822 4.337268 3.852600 3.812738 1.496973 2.560360 2.516303 0.000000 9.330257 6.661999 2.427819 9.716252 11.891549 10.463330 11.953753 9.565476 11.158314 12.868035 8.815507 7.306908 5.276654 4.420025 5.066611 2.606202 3.009907 3.904328 1.528007 0.000000 5.435706 6.932391 12.947154 3.303878 1.112896 2.165418 2.166353 2.800552 2.797851 2.169220 4.690926 5.582008 8.011967 8.111064 9.278395 10.551229 9.446412 10.450651 11.961911 12.337344 0.000000 5.668054 6.207173 11.511197 3.440881 2.195167 1.107806 3.498582 2.178358 3.947033 2.812456 4.568894 4.779536 6.957331 6.688115 8.333026 9.123193 7.879624 9.300197 10.421470 10.581032 2.493461 0.000000 4.611561 5.264934 10.768101 2.797279 2.181438 1.108903 2.814506 2.181484 3.369648 2.773276 3.659022 3.989052 6.112325 6.077110 7.385173 8.423456 7.323792 8.426367 9.773498 10.114357 3.083493 1.786619 0.000000 3.860236 5.729279 11.883318 2.791918 2.184918 2.817447 1.108417 3.366289 2.176003 2.783281 3.588563 4.750979 6.943312 7.417192 7.969951 9.620950 8.775784 9.236001 11.072185 11.713510 3.086505 3.838642 2.648706 0.000000 4.662918 6.856972 13.198684 3.439080 2.192839 3.497091 1.107271 3.945407 2.173992 2.815209 4.483067 5.818947 8.145318 8.634269 9.183391 10.903501 10.031055 10.495143 12.379703 13.018120 2.493922 4.351477 3.832924 1.784099 0.000000 3.948803 3.876933 9.261653 2.130516 3.516407 2.187289 3.940218 1.101527 3.436558 4.736825 2.689601 2.431624 4.582571 4.389408 5.973806 6.854226 5.673630 6.957146 8.216695 8.532777 3.810090 2.521692 2.493090 4.177049 4.984537 0.000000 4.304797 5.029099 10.720649 2.116401 2.846533 2.181943 3.369470 1.111508 2.780614 4.268347 3.232749 3.628421 5.932561 5.895685 7.256966 8.328626 7.194217 8.331265 9.708041 10.051509 2.628449 2.481178 3.094187 4.057873 4.184472 1.781415 0.000000 3.506989 5.512119 11.829444 2.118079 2.853371 3.377511 2.186130 2.784339 1.110775 4.277140 3.160821 4.447795 6.779245 7.256515 7.847868 9.526461 8.653416 9.142735 11.001343 11.642293 2.635694 4.191584 4.065448 3.094793 2.486293 3.780283 2.613063 0.000000 2.284444 4.775912 11.193665 2.092333 3.526611 3.930634 2.205274 3.407737 1.101799 4.756294 2.493388 4.032115 6.153269 6.904231 7.034472 8.990920 8.303643 8.402600 10.487870 11.304094 3.826814 4.976015 4.161981 2.494709 2.561552 4.215538 3.758880 1.793382 0.000000 7.058593 8.229798 13.819590 5.008020 2.201879 2.811797 3.529726 4.262173 4.755562 1.106089 6.253901 6.883660 9.148824 9.056840 10.443151 11.454857 10.280635 11.504622 12.779558 12.998581 2.525125 2.613639 3.114661 3.808532 3.825649 4.940207 4.477526 4.980393 5.673588 0.000000 6.207720 7.524188 13.199682 4.563680 2.194564 2.829842 2.831182 4.252750 4.251663 1.106897 5.596419 6.343098 8.509309 8.609100 9.686097 10.898678 9.857808 10.796892 12.252404 12.623146 3.098973 3.197083 2.590103 2.598014 3.194509 4.921729 4.825171 4.831878 4.933266 1.788030 0.000000 6.749985 8.439755 14.427373 5.007055 2.198680 3.524325 2.815665 4.754335 4.260050 1.105775 6.228488 7.205297 9.544040 9.710431 10.733214 12.078404 11.024626 11.920657 13.479336 13.878822 2.521663 3.821222 3.798472 3.124305 2.616619 5.656510 4.969522 4.484276 4.970666 1.787848 1.786529 0.000000 3.185927 2.113410 7.522545 2.778952 5.345887 4.251434 5.237767 2.874151 4.186139 6.692683 2.196342 1.110329 2.739544 2.844112 4.058566 5.162848 4.192881 5.083469 6.589044 7.147028 5.601034 4.744937 4.368490 5.370870 6.216203 2.229347 3.272634 4.515160 4.503616 7.059292 6.792290 7.513858 0.000000 3.177828 2.113506 7.516403 2.788211 4.936560 3.726873 4.824849 2.885106 4.197198 6.021939 2.195716 1.110455 2.735187 2.834155 4.056991 5.155638 4.182940 5.079742 6.581305 7.137115 5.527215 4.311274 3.383585 4.610260 5.894967 2.202199 3.772112 4.893890 4.495446 6.429174 5.844154 6.927115 1.803602 0.000000 5.008770 2.798218 5.832499 4.776054 6.899950 5.512124 7.012088 4.530684 6.251779 7.988924 4.131345 2.597245 2.196643 1.093894 3.461860 3.448506 2.168316 3.923883 4.726807 5.036230 7.311954 5.742493 5.307379 6.913515 8.081754 3.517586 5.076121 6.721874 6.580455 8.186499 7.884960 8.961855 2.363198 2.350510 0.000000 4.479906 2.543066 4.913183 6.121623 8.886396 7.998162 8.199946 6.910076 7.146452 10.061736 4.755116 3.997704 2.165719 3.440921 1.093813 3.463012 3.917805 2.185040 4.700352 6.047262 9.407207 8.718449 7.660388 7.876343 9.037255 6.397084 7.536432 7.757334 6.764042 10.674024 9.806041 10.783519 4.478667 4.480287 4.351208 0.000000 7.207100 4.650962 4.056298 7.240151 9.303413 7.859048 9.458195 6.965561 8.710221 10.300833 6.493494 4.947502 3.427803 2.160441 3.919650 2.184259 1.095300 3.443503 2.797101 2.642449 9.720811 7.957201 7.575741 9.291461 10.534894 5.913810 7.450192 9.171515 8.978151 10.411779 10.125345 11.314025 4.711638 4.699932 2.472069 5.012904 0.000000 6.908846 4.549048 2.477430 8.240413 10.906331 9.806396 10.423296 8.744979 9.428073 12.026573 6.959293 5.849403 3.441053 3.924671 2.176252 2.167388 3.426587 1.094870 2.681755 4.202167 11.428212 10.349142 9.416564 10.082465 11.340958 8.006165 9.343592 10.009495 9.172635 12.505193 11.729644 12.854982 6.092803 6.090341 5.018356 2.542357 4.337112 0.000000 9.281890 6.648363 3.159494 9.508860 11.673835 10.234978 11.809993 9.267892 10.962906 12.705005 8.687448 7.165093 5.306974 4.323159 5.275165 2.908561 2.982907 4.249346 2.185989 1.106117 12.028568 10.289547 9.996024 11.670376 12.870370 8.223606 9.644427 11.352251 11.172920 12.787846 12.551947 13.715219 6.840298 7.061145 4.805921 6.291855 2.430539 4.677672 0.000000 9.275396 6.647548 3.159577 9.509534 11.492407 10.030418 11.631536 9.270982 10.963822 12.366910 8.684977 7.164845 5.306445 4.322974 5.274816 2.908425 2.982729 4.249182 2.185953 1.106104 11.993113 10.099926 9.610586 11.340752 12.716145 8.217494 9.823067 11.503296 11.165455 12.454103 12.068911 13.403771 7.072475 6.830317 4.806195 6.291462 2.430591 4.677682 1.784464 0.000000 10.350831 7.679074 2.522336 10.803627 12.987025 11.556562 13.039909 10.665870 12.239643 13.950382 9.878446 8.381106 6.284508 5.499525 5.934773 3.511860 4.089997 4.667688 2.152294 1.100445 13.437395 11.664905 11.192547 12.782414 14.102307 9.632714 11.146942 12.725444 12.361784 14.074576 13.687566 14.964317 8.229045 8.219437 6.136360 6.850101 3.734958 4.748055 1.796853 1.796899 0.000000 C16H21NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:10,20,17,18,14,15,6,7,8,9,12,5,19,16,13,11,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:41O1OO1NCCCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s5;s1s4;s2s11;s2;s13;s13;;s14s16;s15s16;s3s16;s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s15;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9851261 0.1007849 0.0936288 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66913 LenC2= 10520 LenP2D= 33032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.33D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 226 227 227 227 227 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -901.125309675194 -900.966592402894 0.158717272300 -901.383386008624 -0.416793605730 -901.351854379814 0.031531628811 -901.494147074169 -0.142292694356 -901.555830972130 -0.061683897961 -901.556822954420 -0.000991982290 -901.557330457288 -0.000507502868 -901.557360186158 -0.000029728870 -901.557348434662 0.000011751496 -901.557344402134 0.000004032528 -901.557349244377 -0.000004842243 -901.557349216114 0.000000028263 -901.557349322937 -0.000000106823 -901.557349328440 -0.000000005503 -901.557349328716 -0.000000000276 -901.557349328768 -0.000000000052 -901.557349328778 -0.000000000011 -901.557349329 18 8.970964134411e+02 -4.997276717537e+03 1.750452565524e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654870. IVT= 197632 IEndB= 197632 NGot= 939524096 MDV= 507043559 LenX= 507043559 LenY= 506984554 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439469389. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 5.68D+02 1.44D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 2.63D+02 2.67D+00. 123 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 6.76D-01 6.36D-02. 123 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 3.28D-04 1.55D-03. 72 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 2.78D-08 1.64D-05. 8 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 2.76D-12 1.39D-07. 2 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 8.25D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 574 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.694 -1.927 183.680 -6.925 -11.850 116.363 475.684 9.879 363.643 -32.369 -43.804 197.466 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2961.500S Thu May 4 11:04:10 2017 -18.80767 -18.74411 -18.73491 -14.03877 -10.00733 -9.98366 -9.98097 -9.97914 -9.95487 -9.93437 -9.92506 -9.92147 -9.91831 -9.91674 -9.91384 -9.91355 -9.91161 -9.90502 -9.89615 -9.89488 -0.99143 -0.94900 -0.93819 -0.86659 -0.78871 -0.75126 -0.71821 -0.70514 -0.69055 -0.68425 -0.66139 -0.64445 -0.59413 -0.58729 -0.56834 -0.55762 -0.53085 -0.50407 -0.50076 -0.48855 -0.46575 -0.45016 -0.43153 -0.42724 -0.42118 -0.41483 -0.41202 -0.40605 -0.40262 -0.39337 -0.38808 -0.38639 -0.36932 -0.36644 -0.35710 -0.35499 -0.35231 -0.34249 -0.33564 -0.32892 -0.32835 -0.32287 -0.31701 -0.31347 -0.30150 -0.29387 -0.28858 -0.28469 -0.28175 -0.23939 -0.21153 -0.20671 -0.20565 -0.19473 -0.08642 -0.04876 -0.02673 0.00114 0.03192 0.05219 0.07227 0.07571 0.08050 0.08802 0.09410 0.09574 0.10297 0.10483 0.11368 0.11781 0.12444 0.12897 0.13643 0.14082 0.14384 0.14609 0.15078 0.15247 0.15801 0.16322 0.16788 0.17134 0.17490 0.17805 0.18559 0.18967 0.19642 0.19888 0.20459 0.21458 0.21991 0.22214 0.22660 0.24211 0.24258 0.24880 0.25570 0.26132 0.26238 0.26996 0.27523 0.28062 0.29214 0.29681 0.30139 0.30821 0.31312 0.31466 0.32889 0.33218 0.33367 0.33803 0.33961 0.34531 0.35707 0.36036 0.36588 0.37501 0.37775 0.38242 0.40205 0.40518 0.41136 0.41338 0.42016 0.42625 0.43294 0.44270 0.45068 0.45142 0.46366 0.46610 0.47169 0.48348 0.48872 0.50228 0.50814 0.50854 0.52928 0.54394 0.56204 0.59169 0.60763 0.61300 0.63736 0.64112 0.65827 0.66534 0.68013 0.71581 0.73783 0.74159 0.75601 0.76395 0.79766 0.80550 0.82125 0.84000 0.84807 0.87175 0.88077 0.88829 0.89399 0.91081 0.91829 0.92081 0.94725 0.95394 0.96172 0.96546 1.00204 1.01691 1.03901 1.04037 1.04839 1.05474 1.06141 1.07063 1.07505 1.09088 1.10279 1.11177 1.11418 1.13921 1.15004 1.16176 1.16721 1.18349 1.22704 1.23206 1.24597 1.26640 1.31156 1.32572 1.36971 1.38168 1.45998 1.46585 1.48884 1.66136 1.67319 1.79806 22.28037 22.42558 22.46055 22.49320 22.55857 22.56335 22.56632 22.57348 22.58976 22.61376 22.63446 22.65801 22.66208 22.66583 22.71731 22.77217 31.49588 41.54733 41.54965 41.55451 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.241418 -0.219295 -0.232474 -0.111464 -0.012548 -0.390186 -0.398698 -0.416732 -0.402502 -0.723580 0.187612 -0.419206 0.335044 -0.338287 -0.373564 0.305386 -0.351329 -0.332409 0.113710 -0.790343 0.196070 0.204009 0.202138 0.210082 0.206220 0.224512 0.220098 0.212654 0.268483 0.213682 0.212802 0.217968 0.233865 0.230015 0.242572 0.266657 0.238671 0.280841 0.235053 0.234959 0.260932 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N C C C C C C C C C C C C C C C C -0.241418 -0.219295 -0.232474 -0.111464 0.183522 0.015962 0.017604 0.027878 0.078635 -0.079128 0.187612 0.044674 0.335044 -0.095715 -0.106907 0.305386 -0.112658 -0.051568 0.113710 -0.059399 0.00000 2.55139549e+00 2.55941031e+00 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